Information card for entry 2225096

Structure parameters

• Chemical name: 1-(Hydroxymethyl)pyrene
• Formula: C17 H12 O
• Calculated formula: C17 H12 O
• SMILES: OCc1ccc2c3c1ccc1c3c(cc2)ccc1
• Title of publication: 1-(Hydroxymethyl)pyrene
• Authors of publication: Gruber, Tobias; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o443
• a: 19.9182 ± 0.0006 Å
• b: 8.888 ± 0.0003 Å
• c: 13.0882 ± 0.0004 Å
• α: 90°
• β: 91.719 ± 0.002°
• γ: 90°
• Cell volume: 2316 ± 0.13 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes